MMsINC Database Search


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MMsINC code: MMs00796772

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1CNC(=O)CCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H17N3O2/c22-16(12-11-14-7-3-1-4-8-14)19-13-17-20-18(21-23-17)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8373 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.04115	SlogP: 3.25197	Reactive groups: 0

Topological Properties
Globularity: 0.0474022	Sterimol/B1: 2.86135	Sterimol/B2: 2.94015	Sterimol/B3: 4.28866
Sterimol/B4: 6.16547	Sterimol/L: 19.1777

Surface and Volume Properties
Accessible surface: 602.143	Positive charged surface: 339.967	Negative charged surface: 262.176	Volume: 299.125
Hydrophobic surface: 495.181	Hydrophilic surface: 106.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.